(3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol

C24H36N4O9 — CID 160903488

IUPAC(3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol
SMILESCOc1ccc(C/N=C2/N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]3O2)cc1.NC1=N[C@@H]2[C@@H](O)[C@H](O)C(CO)C[C@@H]2O1
InChIInChI=1S/C16H22N2O5.C8H14N2O4/c1-22-11-4-2-9(3-5-11)7-17-16-18-13-12(23-16)6-10(8-19)14(20)15(13)21;9-8-10-5-4(14-8)1-3(2-11)6(12)7(5)13/h2-5,10,12-15,19-21H,6-8H2,1H3,(H,17,18);3-7,11-13H,1-2H2,(H2,9,10)/t10-,12+,13+,14-,15-;3?,4-,5-,6+,7+/m10/s1
InChIKeySPUYQLNPTGFXEK-MSHAPCKVSA-N
MW524.57 g/mol
LogP-2.56
Rot. Bonds5

About (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol

(3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol (PubChem CID 160903488) has the molecular formula C24H36N4O9 and a molecular weight of 524.57 g/mol. Its IUPAC name is (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol
PubChem CID160903488
Molecular FormulaC24H36N4O9
Molecular Weight524.57 g/mol
Exact Mass524.25
IUPAC Name(3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol
SMILESCOc1ccc(C/N=C2/N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]3O2)cc1.NC1=N[C@@H]2[C@@H](O)[C@H](O)C(CO)C[C@@H]2O1
InChIInChI=1S/C16H22N2O5.C8H14N2O4/c1-22-11-4-2-9(3-5-11)7-17-16-18-13-12(23-16)6-10(8-19)14(20)15(13)21;9-8-10-5-4(14-8)1-3(2-11)6(12)7(5)13/h2-5,10,12-15,19-21H,6-8H2,1H3,(H,17,18);3-7,11-13H,1-2H2,(H2,9,10)/t10-,12+,13+,14-,15-;3?,4-,5-,6+,7+/m10/s1
InChIKeySPUYQLNPTGFXEK-MSHAPCKVSA-N
XLogP-2.56
TPSA211.84 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 5-2.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-cyclobutyl-4-methoxyphenyl)methylimino]-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol
CID 137149686
(3aR,5R,6S,7R,7aR)-5-[(4-methoxyphenyl)methoxymethyl]-2-methylimino-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrole-6,7-diol
CID 137184308
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
CID 115065955
4-ethyl-N-[(4-methoxyphenyl)methyl]-1,3-thiazinan-2-imine
CID 137001860
(4-methoxyphenyl)methanol
CID 7738
[(1S,2S)-2-[bis[(4-methoxyphenyl)methyl]amino]cyclopentyl]methanol
CID 154928225
1-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 110029396
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
[(1R)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 130347062
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065953
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
(3S,5S)-3,5-bis[(4-methoxyphenyl)methyl]oxan-4-ol
CID 95987412

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol?
The IUPAC name of (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol (CID 160903488) is (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol.
What is the SMILES notation for (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol?
The canonical SMILES for (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol is COc1ccc(C/N=C2/N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]3O2)cc1.NC1=N[C@@H]2[C@@H](O)[C@H](O)C(CO)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol?
The InChIKey is SPUYQLNPTGFXEK-MSHAPCKVSA-N. The full InChI is InChI=1S/C16H22N2O5.C8H14N2O4/c1-22-11-4-2-9(3-5-11)7-17-16-18-13-12(23-16)6-10(8-19)14(20)15(13)21;9-8-10-5-4(14-8)1-3(2-11)6(12)7(5)13/h2-5,10,12-15,19-21H,6-8H2,1H3,(H,17,18);3-7,11-13H,1-2H2,(H2,9,10)/t10-,12+,13+,14-,15-;3?,4-,5-,6+,7+/m10/s1.
What are the key properties of (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol?
(3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol has a molecular weight of 524.57 g/mol, XLogP of -2.56, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6R,7aS)-2-amino-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol;(3aR,4R,5R,6R,7aS)-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methylimino]-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-4,5-diol is sourced from PubChem (CID 160903488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).